5-[(Z)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]cyclohepta-1,3,6-trien-1-ol

C31H41NO2 — CID 167028383

IUPAC5-[(Z)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]cyclohepta-1,3,6-trien-1-ol
SMILESCCN1CCC(C2=CC=C(/C(=C(/CCCO)C3=CCCC=C3)C3C=CC=C(O)C=C3)CC2)CC1
InChIInChI=1S/C31H41NO2/c1-2-32-21-19-25(20-22-32)24-13-15-28(16-14-24)31(27-10-6-11-29(34)18-17-27)30(12-7-23-33)26-8-4-3-5-9-26/h4,6,8-11,13,15,17-18,25,27,33-34H,2-3,5,7,12,14,16,19-23H2,1H3/b31-30-
InChIKeyZLXVHTXEWMHTBQ-KTMFPKCZSA-N
MW459.67 g/mol
LogP6.89
Rot. Bonds8

About 5-[(Z)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]cyclohepta-1,3,6-trien-1-ol

5-[(Z)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]cyclohepta-1,3,6-trien-1-ol (PubChem CID 167028383) has the molecular formula C31H41NO2 and a molecular weight of 459.67 g/mol. Its IUPAC name is 5-[(Z)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]cyclohepta-1,3,6-trien-1-ol.

Molecular Properties

Compound Name5-[(Z)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]cyclohepta-1,3,6-trien-1-ol
PubChem CID167028383
Molecular FormulaC31H41NO2
Molecular Weight459.67 g/mol
Exact Mass459.31
IUPAC Name5-[(Z)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]cyclohepta-1,3,6-trien-1-ol
SMILESCCN1CCC(C2=CC=C(/C(=C(/CCCO)C3=CCCC=C3)C3C=CC=C(O)C=C3)CC2)CC1
InChIInChI=1S/C31H41NO2/c1-2-32-21-19-25(20-22-32)24-13-15-28(16-14-24)31(27-10-6-11-29(34)18-17-27)30(12-7-23-33)26-8-4-3-5-9-26/h4,6,8-11,13,15,17-18,25,27,33-34H,2-3,5,7,12,14,16,19-23H2,1H3/b31-30-
InChIKeyZLXVHTXEWMHTBQ-KTMFPKCZSA-N
XLogP6.89
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.67
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[(Z)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]cyclohepta-1,3,6-trien-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]cyclohepta-1,3,6-trien-1-ol?
The IUPAC name of 5-[(Z)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]cyclohepta-1,3,6-trien-1-ol (CID 167028383) is 5-[(Z)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]cyclohepta-1,3,6-trien-1-ol.
What is the SMILES notation for 5-[(Z)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]cyclohepta-1,3,6-trien-1-ol?
The canonical SMILES for 5-[(Z)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]cyclohepta-1,3,6-trien-1-ol is CCN1CCC(C2=CC=C(/C(=C(/CCCO)C3=CCCC=C3)C3C=CC=C(O)C=C3)CC2)CC1.
What is the InChIKey of 5-[(Z)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]cyclohepta-1,3,6-trien-1-ol?
The InChIKey is ZLXVHTXEWMHTBQ-KTMFPKCZSA-N. The full InChI is InChI=1S/C31H41NO2/c1-2-32-21-19-25(20-22-32)24-13-15-28(16-14-24)31(27-10-6-11-29(34)18-17-27)30(12-7-23-33)26-8-4-3-5-9-26/h4,6,8-11,13,15,17-18,25,27,33-34H,2-3,5,7,12,14,16,19-23H2,1H3/b31-30-.
What are the key properties of 5-[(Z)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]cyclohepta-1,3,6-trien-1-ol?
5-[(Z)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]cyclohepta-1,3,6-trien-1-ol has a molecular weight of 459.67 g/mol, XLogP of 6.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]cyclohepta-1,3,6-trien-1-ol is sourced from PubChem (CID 167028383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).